MMsINC Database Search


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MMsINC code: MMs02270228

Type: Neutral
Formula: C₁₉H₁₈N₅+

SMILES:

[n+]1(c2ncn(c2c(nc1)N)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H17N5/c20-18-17-19(22-14-23(17)11-15-7-3-1-4-8-15)24(13-21-18)12-16-9-5-2-6-10-16/h1-10,13-14,20H,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2305 kcal/mol

Physical Properties
Molecular Weight: 316.388 g/mol	logS: -4.80351	SlogP: 2.9304	Reactive groups: 0

Topological Properties
Globularity: 0.094051	Sterimol/B1: 3.3211	Sterimol/B2: 3.65162	Sterimol/B3: 3.86848
Sterimol/B4: 7.47572	Sterimol/L: 15.6074

Surface and Volume Properties
Accessible surface: 559.192	Positive charged surface: 364.103	Negative charged surface: 195.088	Volume: 314.25
Hydrophobic surface: 441.358	Hydrophilic surface: 117.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.